Ligand profile

SQO

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_02055 — Queuine tRNA-ribosyltransferase

Via homolog PDB 4q4r UniProt P28720 Formula C₁₅H₁₈N₆O₂
Mol. weight 314.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
SQO
PDB
4q4r
UniProt (similar protein)
P28720
Target protein
KP13_02055

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 314.35 Da
LogP (Crippen) 0.54
H-bond donors 3
H-bond acceptors 6
TPSA 98.93 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 23
Fraction sp³ C 0.40
Formula C₁₅H₁₈N₆O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 98.9
  • −1 ≤ LogP ≤ 5 0.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 314.3
  • LogP ≤ 5 0.54
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 98.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1c2c(cc3c1[nH]c(n3)NCCN4CCOCC4)N=CNC2=O
InChI 
InChI=1S/C15H18N6O2/c22-14-10-7-12-13(8-11(10)17-9-18-14)20-15(19-12)16-1-2-21-3-5-23-6-4-21/h7-9H,1-6H2,(H2,16,19,20)(H,17,18,22)
InChIKey 
IQPSZZDLHUVVGO-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01702

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_02055.

PDB 60

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 5

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)